Information card for entry 1561134

Structure parameters

• Formula: C20 H21 I N2 O3
• Calculated formula: C20 H21 I N2 O3
• SMILES: O=C1Nc2ccccc2[C@H](N1c1ccc(cc1)I)CC(=O)OC(C)(C)C
• Title of publication: A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Reaction to α,β-Unsaturated Esters
• Authors of publication: su, guanglong; Thompson, Connor J.; Yamazaki, Ken; Rozsar, Daniel; Christensen, Kirsten; Hamlin, Trevor A.; Dixon, Darren
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 13.465 ± 0.0001 Å
• b: 9.554 ± 0.0001 Å
• c: 15.7286 ± 0.0001 Å
• α: 90°
• β: 93.8204 ± 0.0009°
• γ: 90°
• Cell volume: 2018.9 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections: 0.1746
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0586
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No